Stabilization mechanism of ZnO nanoparticles by Fe Doping

Xiao J, Kuc A, Frauenheim T, Heine T (2014)

Publication Type: Journal article

Publication year: 2014

Journal

Physical Review Letters American Physical Society

Book Volume: 112

Article Number: 106102

Journal Issue: 10

DOI: 10.1103/PhysRevLett.112.106102

Abstract

Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in nanoparticles are subject to substitutional Fe doping. We show that Fe stabilizes polar instable surfaces, while nonpolar surfaces, namely (101-0) and (112-0), remain intact. Polar surfaces can be stabilized indirectly through Fe2+-Fe3+ pair-assisted charge transfer, which reduces surface polarity and therefore, the solubility in polar solvents. © 2014 American Physical Society.

Involved external institutions

Jacobs University Bremen gGmbH DE Germany (DE) Universität Bremen DE Germany (DE)

How to cite

APA:

Xiao, J., Kuc, A., Frauenheim, T., & Heine, T. (2014). Stabilization mechanism of ZnO nanoparticles by Fe Doping. Physical Review Letters, 112(10). https://doi.org/10.1103/PhysRevLett.112.106102

MLA:

Xiao, Jianping, et al. "Stabilization mechanism of ZnO nanoparticles by Fe Doping." Physical Review Letters 112.10 (2014).

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